CID 51000341

1243250-12-5

Structural Information

Molecular Formula

C₆H₁₂O₃S

SMILES

C1CC(CS(=O)(=O)C1)CO

InChI

InChI=1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2

InChIKey

MSVZGMLAPLYHOQ-UHFFFAOYSA-N

Compound name

(1,1-dioxothian-3-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 164.05072 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.05800	132.3
[M+Na]+	187.03994	142.0
[M+NH4]+	182.08454	141.9
[M+K]+	203.01388	133.4
[M-H]-	163.04344	132.9
[M+Na-2H]-	185.02539	137.5
[M]+	164.05017	134.2
[M]-	164.05127	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe